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Akademisyenler > Abdullah CANDAN > Yayın Detayı

Revealing the potential of double perovskite hydrides A2SiH6 (A = Li and Na) for solid-state hydrogen storage applications  
Yazarlar (3)
Doç. Dr. Abdullah CANDAN Doç. Dr. Abdullah CANDAN
Kırşehir Ahi Evran Üniversitesi, Türkiye
Aytac Erkisi
Pamukkale Üniversitesi, Turkey
Bugra Yildiz
Hacettepe Üniversitesi, Turkey
Devamını Göster
Özet
Hydrogen's potential as a clean energy source has made hydrogen storage a critical focus of modern research. Among candidate materials, advanced double perovskite hydrides have emerged as promising options for hydrogen storage applications due to their structural versatility and favorable physical properties. In this study, a comprehensive first-principles analysis was conducted to investigate the structural, mechanical, electronic, and hydrogen storage characteristics of A2SiH6 (A = Li and Na) double perovskite-type hydrides. The calculated tolerance factors indicate that both hydrides possess stable cubic perovskite structures, while their negative enthalpy of formation further validates their thermodynamic stability. Moreover, the AIMD simulations were performed to investigate the thermal stability of these compounds. Electronic band structure calculations revealed that both Li2SiH6 and Na2SiH6 exhibit semiconducting behavior, with indirect band gaps calculated as 1.28 eV and 1.44 eV using GGA-PBE, and 2.22 eV and 2.32 eV using the more accurate HSE06 functional, respectively. Moreover, their mechanical stability is confirmed by compliance with Born's criteria, suggesting their robustness under operational conditions. In addition to these properties, hydrogen storage capacity evaluations demonstrated significant gravimetric hydrogen contents of 12.60 wt% for Li2SiH6 and 7.55 wt% for Na2SiH6, indicating their potential as high-capacity hydrogen storage materials. Furthermore, dielectric constant, refractive index, and absorption coefficient calculations were performed to fully characterize their electronic behavior. Overall, these results suggest that A2SiH6 (A = Li and Na) hydrides are promising candidates for hydrogen storage applications, supported by their favorable tolerance factors, structural stability, electronic properties, and thermodynamic features.
Anahtar Kelimeler
Desorption temperatures | DFT | Double perovskites | HSE06 | Hydrogen storage
Makale Türü Özgün Makale
Makale Alt Türü SSCI, AHCI, SCI, SCI-Exp dergilerinde yayımlanan tam makale
Dergi Adı Journal of Energy Storage
Dergi ISSN 2352-152X Wos Dergi Scopus Dergi
Dergi Grubu Q1
Makale Dili İngilizce
Basım Tarihi 10-2025
Cilt No 132
Sayı 1
Doi Numarası 10.1016/j.est.2025.117957
BM Sürdürülebilir Kalkınma Amaçları
Atıf Sayıları
Revealing the potential of double perovskite hydrides A2SiH6 (A = Li and Na) for solid-state hydrogen storage applications

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